Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:38 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037509

Secondary Accession Numbers

HMDB37509

Metabolite Identification

Common Name

Chalconosakuranetin

Description

Chalconosakuranetin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, chalconosakuranetin is considered to be a flavonoid. Chalconosakuranetin has been detected, but not quantified in, black walnuts (Juglans nigra) and fruits. This could make chalconosakuranetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chalconosakuranetin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309492D          

 32 34  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 13  1  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0037509
     RDKit          3D
Chalconosakuranetin
 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.0442    6.0156   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.8310   -1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    3.6780   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.6104   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.4397   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.4700   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    1.3028   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0516   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.9501    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -0.1762   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.3745   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -1.6350   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -2.9063    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -3.2306    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -2.3002   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -2.6570   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -1.0477   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -0.7321   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.3698   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.2269    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0540    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.3132    1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -0.9053    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -0.0116    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    0.4465    1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -2.2207    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -3.2795    2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -2.3893    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -3.2938    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -1.1248   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.4523   -1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    2.5324   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    5.7952   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    6.1601   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    6.8858   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    4.4850   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.2999   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    0.6040   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.1369    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -3.6332    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -4.2149    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -3.0461   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -0.2933   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.2743   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.8640    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -1.1251    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -0.5524    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    0.8419    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.1949    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -2.3637    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -4.1290    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -2.8955   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -2.8517   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7642   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.8981   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    2.5780   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  3  1  0
 18 12  1  0
 30 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END


  Mrv0541 05061309492D          

 32 34  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 13  1  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037509

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+

> <INCHI_KEY>
MNYVBVCMMNPLJI-QPJJXVBHSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.17526610879533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.203889985

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.087054767999133

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.089158597375206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346309496

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
111.4273

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neosakuranin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037509
     RDKit          3D
Chalconosakuranetin
 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.0442    6.0156   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.8310   -1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    3.6780   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.6104   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.4397   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.4700   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    1.3028   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0516   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.9501    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -0.1762   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.3745   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -1.6350   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -2.9063    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -3.2306    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -2.3002   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -2.6570   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -1.0477   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -0.7321   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.3698   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.2269    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0540    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.3132    1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -0.9053    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -0.0116    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    0.4465    1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -2.2207    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -3.2795    2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -2.3893    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -3.2938    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -1.1248   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.4523   -1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    2.5324   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    5.7952   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    6.1601   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    6.8858   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    4.4850   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.2999   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    0.6040   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.1369    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -3.6332    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -4.2149    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -3.0461   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -0.2933   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.2743   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.8640    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -1.1251    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -0.5524    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    0.8419    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.1949    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -2.3637    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -4.1290    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -2.8955   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -2.8517   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7642   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.8981   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    2.5780   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  3  1  0
 18 12  1  0
 30 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    5   11                                                       
CONECT    3    6   11                                                       
CONECT    4    7   11                                                       
CONECT    5    2   12                                                       
CONECT    6    3   12                                                       
CONECT    7    4   14                                                       
CONECT    8   13   15                                                       
CONECT    9   13   16                                                       
CONECT   10   17   23                                                       
CONECT   11    2    3    4                                                  
CONECT   12    5    6   24                                                  
CONECT   13    8    9   30                                                  
CONECT   14    7   18   25                                                  
CONECT   15    8   18   26                                                  
CONECT   16    9   18   31                                                  
CONECT   17   10   19   32                                                  
CONECT   18   14   15   16                                                  
CONECT   19   17   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   31   32                                                  
CONECT   23   10                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    1   13                                                       
CONECT   31   16   22                                                       
CONECT   32   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0037509
HETATM    1  C1  UNL     1      -1.044   6.016  -1.711  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.654   4.831  -1.231  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.926   3.678  -0.982  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.426   3.610  -1.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.152   2.440  -0.929  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.510   2.470  -1.163  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.548   1.303  -0.465  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.237   0.052  -0.176  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.542  -0.950   0.258  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.640  -0.176  -0.331  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.183  -1.375  -0.036  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.598  -1.635  -0.183  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.098  -2.906   0.141  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.429  -3.231   0.030  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.344  -2.300  -0.413  1.00  0.00           C  
HETATM   16  O4  UNL     1       8.695  -2.657  -0.517  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.892  -1.048  -0.739  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.530  -0.732  -0.620  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.852   1.370  -0.255  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.435   0.227   0.208  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.755  -0.054   0.518  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.813  -0.313   1.865  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.938  -0.905   2.347  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.162  -0.012   2.396  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.501   0.447   1.128  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.240  -2.221   1.721  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.706  -3.279   2.493  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.709  -2.389   0.342  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.630  -3.294   0.297  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.362  -1.125  -0.357  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.367  -1.452  -1.311  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.529   2.532  -0.515  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.695   5.795  -2.753  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.115   6.160  -1.093  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.695   6.886  -1.653  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.952   4.485  -1.551  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.942   3.300  -1.500  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.285   0.604  -0.685  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.519  -2.137   0.315  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.366  -3.633   0.490  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.794  -4.215   0.284  1.00  0.00           H  
HETATM   42  H10 UNL     1       9.020  -3.046  -1.394  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.564  -0.293  -1.087  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.193   0.274  -0.886  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.368   0.864   0.321  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.718  -1.125   3.440  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.047  -0.552   2.787  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.982   0.842   3.099  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.133   1.195   1.184  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.356  -2.364   1.764  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.732  -4.129   2.005  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.519  -2.896  -0.262  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.824  -2.852  -0.053  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.217  -0.764  -0.969  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.833  -1.898  -2.072  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.600   2.578  -0.353  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    7    7
CONECT    6   37
CONECT    7    8   19
CONECT    8    9    9   10
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   13   18
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   32   32
CONECT   20   21
CONECT   21   22   30   45
CONECT   22   23
CONECT   23   24   26   46
CONECT   24   25   47   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   55
CONECT   32   56
END

HMDB0037509
     RDKit          3D
Chalconosakuranetin
 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.0442    6.0156   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.8310   -1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    3.6780   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.6104   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.4397   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.4700   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    1.3028   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0516   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.9501    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -0.1762   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.3745   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -1.6350   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -2.9063    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -3.2306    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -2.3002   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -2.6570   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -1.0477   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -0.7321   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.3698   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.2269    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0540    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.3132    1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -0.9053    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -0.0116    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    0.4465    1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -2.2207    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -3.2795    2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -2.3893    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -3.2938    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -1.1248   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.4523   -1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    2.5324   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    5.7952   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    6.1601   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    6.8858   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    4.4850   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.2999   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    0.6040   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.1369    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -3.6332    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -4.2149    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -3.0461   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -0.2933   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.2743   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.8640    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -1.1251    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -0.5524    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    0.8419    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.1949    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -2.3637    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -4.1290    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -2.8955   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -2.8517   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7642   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.8981   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    2.5780   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  3  1  0
 18 12  1  0
 30 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neosakuranin	HMDB

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

(2E)-1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

neosakuranin

CAS Registry Number

31187-54-9

SMILES

COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+

InChI Key

MNYVBVCMMNPLJI-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Methoxybenzene
Phenol ether
Aryl ketone
Styrene
Benzoyl
Anisole
Phenoxy compound
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Vinylogous acid
Acryloyl-group
Enone
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120306 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037509)
Cytoplasm (HMDB: HMDB0037509)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037509)

Source

Exogenous

Exogenous (HMDB: HMDB0037509)

Food

Food (HMDB: HMDB0037509)

Nut

Black walnut (FooDB: FOOD00093)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037509)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037509)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 - 112 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	713.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.43 m³·mol⁻¹	ChemAxon
Polarizability	44.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.216	30932474
DeepCCS	[M-H]-	201.82	30932474
DeepCCS	[M-2H]-	234.704	30932474
DeepCCS	[M+Na]+	210.128	30932474
AllCCS	[M+H]+	206.8	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.79 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7418 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	85.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1976.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	393.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	380.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	331.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	751.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1175.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	362.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	315.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	81.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chalconosakuranetin	COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	5645.4	Standard polar	33892256
Chalconosakuranetin	COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4092.1	Standard non polar	33892256
Chalconosakuranetin	COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4367.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chalconosakuranetin,1TMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	4171.1	Semi standard non polar	33892256
Chalconosakuranetin,1TMS,isomer #2	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4172.0	Semi standard non polar	33892256
Chalconosakuranetin,1TMS,isomer #3	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4143.5	Semi standard non polar	33892256
Chalconosakuranetin,1TMS,isomer #4	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4117.1	Semi standard non polar	33892256
Chalconosakuranetin,1TMS,isomer #5	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4100.1	Semi standard non polar	33892256
Chalconosakuranetin,1TMS,isomer #6	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4130.5	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	4049.8	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #10	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4031.4	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #11	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4009.9	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #12	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4042.9	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #13	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3985.6	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #14	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3998.5	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #15	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4014.0	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	4023.9	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	4001.2	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	4040.4	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	4081.4	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #6	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4042.8	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #7	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4018.3	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #8	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4001.9	Semi standard non polar	33892256
Chalconosakuranetin,2TMS,isomer #9	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4026.9	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3945.8	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3956.5	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #11	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3926.6	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #12	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3916.3	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #13	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3935.7	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #14	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3923.1	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #15	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3932.7	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #16	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3936.2	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #17	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3939.9	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #18	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3985.9	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #19	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3953.3	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3916.1	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #20	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3947.5	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3954.1	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3934.1	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3930.5	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3945.4	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3961.8	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3937.7	Semi standard non polar	33892256
Chalconosakuranetin,3TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3956.4	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3886.7	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3911.3	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #11	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3876.5	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #12	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3904.7	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #13	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3884.0	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #14	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3888.2	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #15	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3945.2	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3929.2	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3886.9	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3894.8	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3880.3	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3888.8	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3907.5	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3903.5	Semi standard non polar	33892256
Chalconosakuranetin,4TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3914.0	Semi standard non polar	33892256
Chalconosakuranetin,5TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1	3886.6	Semi standard non polar	33892256
Chalconosakuranetin,5TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3861.6	Semi standard non polar	33892256
Chalconosakuranetin,5TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3877.7	Semi standard non polar	33892256
Chalconosakuranetin,5TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3862.6	Semi standard non polar	33892256
Chalconosakuranetin,5TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3871.2	Semi standard non polar	33892256
Chalconosakuranetin,5TMS,isomer #6	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3879.8	Semi standard non polar	33892256
Chalconosakuranetin,6TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3855.0	Semi standard non polar	33892256
Chalconosakuranetin,1TBDMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4416.7	Semi standard non polar	33892256
Chalconosakuranetin,1TBDMS,isomer #2	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4429.5	Semi standard non polar	33892256
Chalconosakuranetin,1TBDMS,isomer #3	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4388.8	Semi standard non polar	33892256
Chalconosakuranetin,1TBDMS,isomer #4	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4376.0	Semi standard non polar	33892256
Chalconosakuranetin,1TBDMS,isomer #5	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4352.6	Semi standard non polar	33892256
Chalconosakuranetin,1TBDMS,isomer #6	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4384.9	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4525.6	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #10	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4482.5	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #11	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4464.9	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #12	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4501.2	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #13	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4465.5	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #14	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4484.9	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #15	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4487.4	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4528.2	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4504.6	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4529.4	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4603.9	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #6	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4528.9	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #7	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4540.3	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #8	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4528.7	Semi standard non polar	33892256
Chalconosakuranetin,2TBDMS,isomer #9	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4537.3	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4615.3	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4705.0	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #11	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4653.6	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #12	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4663.4	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #13	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4643.0	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #14	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4653.9	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #15	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4656.9	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #16	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4669.6	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #17	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4599.9	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #18	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4624.0	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #19	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4606.7	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4604.2	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #20	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4595.9	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4618.8	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4688.1	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4596.8	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4612.5	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4718.7	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4617.8	Semi standard non polar	33892256
Chalconosakuranetin,3TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4712.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chalconosakuranetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ar-9305500000-833be0b1c460a7c891b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalconosakuranetin GC-MS (3 TMS) - 70eV, Positive	splash10-0f6t-4332049000-964397cdf253b46d941f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalconosakuranetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 10V, Positive-QTOF	splash10-000j-0291600000-9bc5550d5e18f562cc13	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 20V, Positive-QTOF	splash10-00kr-0490000000-eeed894a9f1dfbedfbf2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 40V, Positive-QTOF	splash10-014i-2960000000-09edff209569a2e91360	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 10V, Negative-QTOF	splash10-000b-1362900000-19223c0f80843ec1dfda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 20V, Negative-QTOF	splash10-00kr-1491100000-6fe7d921f9c894054e70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 40V, Negative-QTOF	splash10-014r-3390000000-508cad95564883f5e83f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 10V, Positive-QTOF	splash10-000j-0490500000-c18f415e6b56e8b43091	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 20V, Positive-QTOF	splash10-014i-0900000000-c977c2b1004dd99ebfed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 40V, Positive-QTOF	splash10-014i-3922000000-67dfb77891aa038d09a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 10V, Negative-QTOF	splash10-0002-0000900000-a18180ba2150c434365b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 20V, Negative-QTOF	splash10-014j-0495600000-cad1e28e871fc5d637ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalconosakuranetin 40V, Negative-QTOF	splash10-014i-6891100000-ff0d4394cfb0804a5c67	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016587

KNApSAcK ID

C00007885

Chemspider ID

24846001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14524443

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Chalconosakuranetin (HMDB0037509)

MOL for HMDB0037509 (Chalconosakuranetin)

3D MOL for HMDB0037509 (Chalconosakuranetin)

3D SDF for HMDB0037509 (Chalconosakuranetin)

3D-SDF for HMDB0037509 (Chalconosakuranetin)

PDB for HMDB0037509 (Chalconosakuranetin)

3D PDB for HMDB0037509 (Chalconosakuranetin)

SMILES for HMDB0037509 (Chalconosakuranetin)

INCHI for HMDB0037509 (Chalconosakuranetin)

Structure for HMDB0037509 (Chalconosakuranetin)

3D Structure for HMDB0037509 (Chalconosakuranetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra